4-(4-methyl-1H-pyrazol-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 531067
• 分子式: C17H20F3N3
• 平均质量: 323.3560096
• 单一同位素质量: 323.16093232
• SMILES: C(c1c(CN2CCC(c3n[nH]cc3C)CC2)cccc1)(F)(F)F
• Canonical SMILES: Cc1c[nH]nc1C1CCN(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H20F3N3/c1-12-10-21-22-16(12)13-6-8-23(9-7-13)11-14-4-2-3-5-15(14)17(18,19)20/h2-5,10,13H,6-9,11H2,1H3,(H,21,22)
• InChIKey: RXAWKWDKZBAQEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-1-[2-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5709733
• LogD (pH = 7.4): 3.3321235
• Log P: 4.011169
• 摩尔折射率: 85.6907 cm^3
• 极化性: 31.25213 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.09
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4